7-Bromo-3,6,6-trimethyl-1-(pyrimidin-4-yl)-6,7-dihydro-1H-indazol-4(5H)-one

ID: ALA4763182

Chembl Id: CHEMBL4763182

PubChem CID: 162660183

Max Phase: Preclinical

Molecular Formula: C14H15BrN4O

Molecular Weight: 335.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccncn2)c2c1C(=O)CC(C)(C)C2Br

Standard InChI:  InChI=1S/C14H15BrN4O/c1-8-11-9(20)6-14(2,3)13(15)12(11)19(18-8)10-4-5-16-7-17-10/h4-5,7,13H,6H2,1-3H3

Standard InChI Key:  YVYVDXXWQANVCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763182

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.20

Molecular Weight (Monoisotopic): 334.0429

AlogP: 3.02

#Rotatable Bonds: 1

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.49

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.66

References

1. Lee JC,Hong KH,Becker A,Tash JS,Schönbrunn E,Georg GI.  (2021)  Tetrahydroindazole inhibitors of CDK2/cyclin complexes.,  214  [PMID:33550184] [10.1016/j.ejmech.2021.113232]

Source

Source(1):

• Scientific Literature